阳离子与[n.n]对环芳烷（n = 2, 3）配合物的从头算研究：前所未有的空间取代基效应。

Ab initio study of [n.n]paracyclophane (n = 2, 3) complexes with cations: unprecedented through-space substituent effects.

作者信息

Frontera Antonio, Quiñonero David, Garau Carolina, Costa Antoni, Ballester Pablo, Deyà Pere M

机构信息

Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7,5, 07122 Palma de Mallorca, Spain.

出版信息

J Phys Chem A. 2006 Apr 20;110(15):5144-8. doi: 10.1021/jp056976l.

DOI:10.1021/jp056976l

PMID:16610837

Abstract

Several cation-pi complexes between substituted [n.n]paracyclophanes (n = 2, 3) and cations have been studied using high level ab initio calculations. The chemical substitution at the aromatic ring that is not interacting with the cation has a strong influence upon the binding energy. This strong through-space substituent effect has been studied using the "atoms-in-molecules" theory, which has been found useful to explain the energetic results.

摘要

已使用高水平从头算计算研究了取代的[n.n]对环芳烷（n = 2, 3）与阳离子之间的几种阳离子-π配合物。不与阳离子相互作用的芳环上的化学取代对结合能有很大影响。已使用“分子中的原子”理论研究了这种强烈的空间取代基效应，发现该理论有助于解释能量结果。